LAMMPS (22 Dec 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization

units           lj
dimension       2
atom_style      atomic

lattice         sq2 0.8442
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
region          box block 0 20 0 20 -0.1 0.1
create_box      1 box
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 800 atoms
  using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 5.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5
pair_modify     shift yes

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes

fix             1 all nve
fix             2 all enforce2d

#dump           1 all atom 100 dump.min

#dump           2 all image 50 image.*.jpg type type #               zoom 1.6 adiam 1.5
#dump_modify    2 pad 4

#dump           3 all movie 50 movie.mpg type type #               zoom 1.6 adiam 1.5
#dump_modify    3 pad 4

thermo          100

run             1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   5             -2.461717       0              2.532033       5.0190509    
       100   3.2788864     -0.74311698     0              2.5316708      15.912832    
       200   3.3041082     -0.77000277     0              2.5299752      15.602653    
       300   3.3840228     -0.84859211     0              2.5312006      15.188203    
       400   3.3916063     -0.85694601     0              2.5304208      15.383853    
       500   3.3136052     -0.77935263     0              2.5301106      15.833296    
       600   3.3888915     -0.85213743     0              2.532518       15.162759    
       700   3.2123675     -0.67642318     0              2.5319289      16.310565    
       800   3.3016275     -0.76569171     0              2.5318087      15.639335    
       900   3.4639203     -0.92788002     0              2.5317104      14.765912    
      1000   3.3256788     -0.79078181     0              2.5307399      15.599298    
Loop time of 0.172395 on 1 procs for 1000 steps with 800 atoms

Performance: 2505867.602 tau/day, 5800.619 timesteps/s, 4.640 Matom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.10815    | 0.10815    | 0.10815    |   0.0 | 62.73
Neigh   | 0.043896   | 0.043896   | 0.043896   |   0.0 | 25.46
Comm    | 0.0042721  | 0.0042721  | 0.0042721  |   0.0 |  2.48
Output  | 0.00019556 | 0.00019556 | 0.00019556 |   0.0 |  0.11
Modify  | 0.01115    | 0.01115    | 0.01115    |   0.0 |  6.47
Other   |            | 0.004733   |            |       |  2.75

Nlocal:            800 ave         800 max         800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            317 ave         317 max         317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7743 ave        7743 max        7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify    delay 0 every 1 check yes

#dump_modify    1 every 25

thermo          50
min_style       fire
min_modify      abcfire yes
minimize        0.0 1.0e-6 10000 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
  Parameters for fire:
    dmax  delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin   integrator   halfstepback   abcfire  
     0.1     20      1.1     0.5     0.25     0.99      10  0.02 eulerimplicit      yes          yes    
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
      1000   0             -0.79078181     0             -0.79078181     12.79527     
      1050   0.12885089    -2.7547333      0             -2.6260434     -0.58657679   
      1100   0.0044947397  -2.8504318      0             -2.8459427     -1.2040521    
      1150   0.0044070292  -2.8704731      0             -2.8660716     -1.2070053    
      1200   0.0018575641  -2.8735121      0             -2.8716568     -1.176698     
      1250   0.00043325425 -2.8771925      0             -2.8767598     -1.1479657    
      1300   6.6459477e-05 -2.8830961      0             -2.8830298     -1.196604     
      1350   0.00029493246 -2.8852691      0             -2.8849745     -1.183988     
      1400   0.001410743   -2.8886472      0             -2.8872382     -1.200871     
      1450   9.8502921e-06 -2.8923193      0             -2.8923095     -1.2101838    
      1500   0.00015211361 -2.8946314      0             -2.8944795     -1.1844716    
      1550   2.722907e-05  -2.8951035      0             -2.8950763     -1.1701906    
      1600   0.00027733288 -2.8956015      0             -2.8953245     -1.1535079    
      1650   0.0001195085  -2.8981244      0             -2.898005      -1.1359629    
      1700   2.0103475e-05 -2.8982624      0             -2.8982423     -1.1362676    
      1750   0.00079146951 -2.8991642      0             -2.8983737     -1.1359948    
      1800   0.0019154863  -2.9025223      0             -2.9006092     -1.1169731    
      1850   0.00015395092 -2.9043595      0             -2.9042057     -1.0788583    
      1900   0.00017877373 -2.9050129      0             -2.9048344     -1.0432252    
      1950   0.00028411566 -2.9055674      0             -2.9052836     -1.0029649    
      2000   0.00044479686 -2.9080586      0             -2.9076144     -0.96177333   
      2050   0.00083795436 -2.9094208      0             -2.9085839     -0.96875774   
      2100   0.00043765617 -2.9172911      0             -2.916854      -0.90701384   
      2150   4.2261885e-05 -2.9177659      0             -2.9177237     -0.89185106   
      2200   0.00024876531 -2.9183406      0             -2.9180922     -0.89480457   
      2250   0.00071145644 -2.9198824      0             -2.9191718     -0.95960849   
      2300   0.00010242734 -2.9203034      0             -2.9202011     -0.96557939   
      2350   2.4600984e-06 -2.920387       0             -2.9203845     -0.96625826   
      2400   1.9723449e-06 -2.9203927      0             -2.9203907     -0.96776227   
      2450   3.4251396e-08 -2.9203987      0             -2.9203986     -0.96756588   
      2500   2.6451041e-08 -2.9203988      0             -2.9203988     -0.96730501   
      2550   4.8132463e-09 -2.9203989      0             -2.9203989     -0.96720532   
      2600   1.22054e-09   -2.9203989      0             -2.9203989     -0.96716284   
      2650   3.5692848e-12 -2.9203989      0             -2.9203989     -0.96713932   
      2700   2.0969481e-13 -2.9203989      0             -2.9203989     -0.96713931   
      2750   2.3064673e-13 -2.9203989      0             -2.9203989     -0.96713921   
      2800   3.3134873e-14 -2.9203989      0             -2.9203989     -0.96713919   
      2841   1.8979149e-15 -2.9203989      0             -2.9203989     -0.96713921   
Loop time of 0.318089 on 1 procs for 1841 steps with 800 atoms

99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
    -0.790781812776473   -2.9203988786978   -2.9203988786978
  Force two-norm initial, final = 1905.4669 9.9422701e-07
  Force max component initial, final = 343.39191 4.0821752e-07
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 1841 1841

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.24724    | 0.24724    | 0.24724    |   0.0 | 77.73
Neigh   | 0.017629   | 0.017629   | 0.017629   |   0.0 |  5.54
Comm    | 0.0045236  | 0.0045236  | 0.0045236  |   0.0 |  1.42
Output  | 0.00039961 | 0.00039961 | 0.00039961 |   0.0 |  0.13
Modify  | 0.0032022  | 0.0032022  | 0.0032022  |   0.0 |  1.01
Other   |            | 0.0451     |            |       | 14.18

Nlocal:            800 ave         800 max         800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            322 ave         322 max         322 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           6980 ave        6980 max        6980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6980
Ave neighs/atom = 8.725
Neighbor list builds = 88
Dangerous builds = 0
Total wall time: 0:00:00
